Information card for entry 7250378

Structure parameters

• Common name: [Cou-Ni7].3H2O
• Chemical name: Coumarin-Ni7
• Formula: C63 H78 N8 Ni7 O29
• Calculated formula: C54 H66 N8 Ni7 O24
• Title of publication: Pseudo [M(ii)7] (M = Co, Ni and Zn) metallocalix[6]arene hosts encapsulate a range of organic guest molecules in the solid state
• Authors of publication: Slater-Parry, Mari; Meally, Seán T.; Ratanasakprakan, Chotima; Townrow, David E.; Ellaby, Rebecca J.; Page, Samuel J.; Jones, Leigh F.
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 22
• Pages of publication: 3823 - 3832
• a: 13.8241 ± 0.0001 Å
• b: 13.8241 ± 0.0001 Å
• c: 23.4073 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3873.96 ± 0.08 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 165
• Hermann-Mauguin space group symbol: P -3 c 1
• Hall space group symbol: -P 3 2"c
• Residual factor for all reflections: 0.0603
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1884
• Weighted residual factors for all reflections included in the refinement: 0.1923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No